Structure of PDB 4ho8 Chain C Binding Site BS01

Receptor Information
>4ho8 Chain C (length=288) Species: 143495 (Aneurinibacillus thermoaerophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDIL
IISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDD
NVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDE
KGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDV
NKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVAC
LEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHR
Ligand information
Ligand IDUPG
InChIInChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyHSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
CACTVS 3.370OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
FormulaC15 H24 N2 O17 P2
NameURIDINE-5'-DIPHOSPHATE-GLUCOSE;
URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
ChEMBLCHEMBL375951
DrugBankDB01861
ZINCZINC000008215472
PDB chain4ho8 Chain C Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ho8 Crystal structure of glucose 1-phosphate thymidylyltransferase from Aneurinibacillus thermoaerophilus complexed with UDP-glucose and thymidine
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L6 G8 G9 Q80 P83 G85 L86 L106 D108 F143 G144 E159 K160 V170 R192
Binding residue
(residue number reindexed from 1)		L6 G8 G9 Q80 P83 G85 L86 L106 D108 F143 G144 E159 K160 V170 R192
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.7.24: glucose-1-phosphate thymidylyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008879 glucose-1-phosphate thymidylyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0045226 extracellular polysaccharide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4ho8, PDBe:4ho8, PDBj:4ho8
PDBsum4ho8
PubMed
UniProtQ9AGY4

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